3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C19H17ClF2N2O3S2 — CID 11539844

IUPAC3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(O)Cc2ccc(F)cc2F)cs1
InChIInChI=1S/C19H17ClF2N2O3S2/c1-11-16(20)3-2-4-18(11)29(26,27)24-19-23-14(10-28-19)9-15(25)7-12-5-6-13(21)8-17(12)22/h2-6,8,10,15,25H,7,9H2,1H3,(H,23,24)
InChIKeyOXQGDKAOGJCXLD-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.33
Rot. Bonds7

About 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11539844) has the molecular formula C19H17ClF2N2O3S2 and a molecular weight of 458.94 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11539844
Molecular FormulaC19H17ClF2N2O3S2
Molecular Weight458.94 g/mol
Exact Mass458.03
IUPAC Name3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(O)Cc2ccc(F)cc2F)cs1
InChIInChI=1S/C19H17ClF2N2O3S2/c1-11-16(20)3-2-4-18(11)29(26,27)24-19-23-14(10-28-19)9-15(25)7-12-5-6-13(21)8-17(12)22/h2-6,8,10,15,25H,7,9H2,1H3,(H,23,24)
InChIKeyOXQGDKAOGJCXLD-UHFFFAOYSA-N
XLogP4.33
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11539844) is 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(O)Cc2ccc(F)cc2F)cs1.
What is the InChIKey of 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is OXQGDKAOGJCXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O3S2/c1-11-16(20)3-2-4-18(11)29(26,27)24-19-23-14(10-28-19)9-15(25)7-12-5-6-13(21)8-17(12)22/h2-6,8,10,15,25H,7,9H2,1H3,(H,23,24).
What are the key properties of 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 458.94 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11539844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).